When I have any question about simulations, this book is my first choice and it usually doesn't disappoint me. Best part of this book is crystal theory and algorithm. I know how to run a simulation, how to choose a parameter WITH CONFIDENCE after reading it. However, codes in it are not always helpful, I usually need to implement in my own way. In brief, this book is very good on basic principle and algorithm of molecular simulations, but not how to write a piece of code.

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.

Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on:

Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.